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CHEMDIV-ZINC05056067

 MMsINC code: MMs00984519
Type: Ionized
Formula: C22H32N3O3+
SMILES:   o1c(nc(C[NH+]2CC(CCC2)C(=O)NCCOC)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C22H31N3O3/c1-4-17-7-9-18(10-8-17)22-24-20(16(2)28-22)15-25-12-5-6-19(14-25)21(26)23-11-13-27-3/h7-10,19H,4-6,11-15H2,1-3H3,(H,23,26)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.81165  SlogP: 2.03629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294007  Sterimol/B1: 2.43288  Sterimol/B2: 2.69653  Sterimol/B3: 4.53803
  Sterimol/B4: 8.96218  Sterimol/L: 21.6903 
 
 Surface and Volume Properties
  Accessible surface: 735.477  Positive charged surface: 570.885  Negative charged surface: 164.592  Volume: 401
  Hydrophobic surface: 633.247  Hydrophilic surface: 102.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00984518
CHEMDIV-ZINC05056067